N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

C20H19ClN6O2S2 — CID 108777328

IUPACN-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(Nc4nc5ccccc5nc4Cl)sc3c2)CC1
InChIInChI=1S/C20H19ClN6O2S2/c1-26-8-10-27(11-9-26)31(28,29)13-6-7-16-17(12-13)30-20(24-16)25-19-18(21)22-14-4-2-3-5-15(14)23-19/h2-7,12H,8-11H2,1H3,(H,23,24,25)
InChIKeyPYBVJNJSTCQSKX-UHFFFAOYSA-N
MW475.00 g/mol
LogP3.57
Rot. Bonds4

About N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (PubChem CID 108777328) has the molecular formula C20H19ClN6O2S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
PubChem CID108777328
Molecular FormulaC20H19ClN6O2S2
Molecular Weight475.00 g/mol
Exact Mass474.07
IUPAC NameN-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(Nc4nc5ccccc5nc4Cl)sc3c2)CC1
InChIInChI=1S/C20H19ClN6O2S2/c1-26-8-10-27(11-9-26)31(28,29)13-6-7-16-17(12-13)30-20(24-16)25-19-18(21)22-14-4-2-3-5-15(14)23-19/h2-7,12H,8-11H2,1H3,(H,23,24,25)
InChIKeyPYBVJNJSTCQSKX-UHFFFAOYSA-N
XLogP3.57
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777327
N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777308
N-[2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazol-6-yl]acetamide
CID 17272077
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108806558
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800
N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742709
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108742763
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246

Frequently Asked Questions

What is the IUPAC name of N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (CID 108777328) is N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is CN1CCN(S(=O)(=O)c2ccc3nc(Nc4nc5ccccc5nc4Cl)sc3c2)CC1.
What is the InChIKey of N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is PYBVJNJSTCQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S2/c1-26-8-10-27(11-9-26)31(28,29)13-6-7-16-17(12-13)30-20(24-16)25-19-18(21)22-14-4-2-3-5-15(14)23-19/h2-7,12H,8-11H2,1H3,(H,23,24,25).
What are the key properties of N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 475.00 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108777328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).